NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569446 |
2m0w   |
18830 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m0w
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 268
_Distance_constraint_stats_list.Viol_count 669
_Distance_constraint_stats_list.Viol_total 444.629
_Distance_constraint_stats_list.Viol_max 0.385
_Distance_constraint_stats_list.Viol_rms 0.0150
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0332
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 1.094 0.385 18 0 "[ . 1 . 2]"
1 2 PHE 1.530 0.158 11 0 "[ . 1 . 2]"
1 3 LEU 1.368 0.069 17 0 "[ . 1 . 2]"
1 4 ASN 0.917 0.190 20 0 "[ . 1 . 2]"
1 5 SER 1.292 0.076 16 0 "[ . 1 . 2]"
1 6 ALA 0.550 0.040 3 0 "[ . 1 . 2]"
1 7 MET 2.247 0.073 5 0 "[ . 1 . 2]"
1 8 SER 1.430 0.064 11 0 "[ . 1 . 2]"
1 9 SER 0.395 0.036 11 0 "[ . 1 . 2]"
1 10 LEU 2.365 0.093 3 0 "[ . 1 . 2]"
1 11 TYR 1.748 0.074 15 0 "[ . 1 . 2]"
1 12 SER 1.766 0.074 15 0 "[ . 1 . 2]"
1 13 GLY 1.229 0.080 10 0 "[ . 1 . 2]"
1 14 TRP 1.834 0.082 11 0 "[ . 1 . 2]"
1 15 SER 1.797 0.089 10 0 "[ . 1 . 2]"
1 16 SER 0.286 0.035 20 0 "[ . 1 . 2]"
1 17 PHE 3.971 0.118 13 0 "[ . 1 . 2]"
1 18 THR 0.760 0.118 13 0 "[ . 1 . 2]"
1 19 THR 0.662 0.072 17 0 "[ . 1 . 2]"
1 20 GLY 0.557 0.072 17 0 "[ . 1 . 2]"
1 21 ALA 0.587 0.079 9 0 "[ . 1 . 2]"
1 22 SER 0.625 0.071 11 0 "[ . 1 . 2]"
1 23 LYS 1.203 0.089 9 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP H1 1 1 ASP HA 2.350 . 2.900 2.863 2.857 2.869 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASP H1 1 1 ASP QB 2.400 . 3.000 2.958 2.889 3.385 0.385 18 0 "[ . 1 . 2]" 1
3 1 1 ASP H1 1 2 PHE H 2.750 . 3.700 2.340 1.642 3.626 0.158 11 0 "[ . 1 . 2]" 1
4 1 1 ASP HA 1 2 PHE H 2.700 . 3.600 3.433 2.222 3.596 . 0 0 "[ . 1 . 2]" 1
5 1 1 ASP HA 1 3 LEU H 3.100 . 4.400 4.389 4.166 4.449 0.049 20 0 "[ . 1 . 2]" 1
6 1 1 ASP HA 1 4 ASN H 3.000 . 4.200 3.377 3.148 4.006 . 0 0 "[ . 1 . 2]" 1
7 1 1 ASP HA 1 4 ASN HB2 3.500 . 5.200 2.597 2.138 3.529 . 0 0 "[ . 1 . 2]" 1
8 1 1 ASP HA 1 4 ASN HB3 3.500 . 5.200 3.831 2.957 5.036 . 0 0 "[ . 1 . 2]" 1
9 1 1 ASP HA 1 4 ASN HD21 3.300 . 4.800 3.483 2.937 4.188 . 0 0 "[ . 1 . 2]" 1
10 1 1 ASP HA 1 4 ASN HD22 3.400 . 5.000 4.929 4.624 5.057 0.057 20 0 "[ . 1 . 2]" 1
11 1 1 ASP QB 1 2 PHE H 3.000 . 4.200 2.596 2.081 3.697 . 0 0 "[ . 1 . 2]" 1
12 1 1 ASP QB 1 2 PHE QD 4.400 . 7.000 5.445 5.230 5.965 . 0 0 "[ . 1 . 2]" 1
13 1 2 PHE H 1 2 PHE HA 2.350 . 2.900 2.800 2.753 2.979 0.079 19 0 "[ . 1 . 2]" 1
14 1 2 PHE H 1 2 PHE HB2 2.350 . 2.900 2.478 2.242 2.918 0.018 20 0 "[ . 1 . 2]" 1
15 1 2 PHE H 1 2 PHE HB3 2.400 . 3.000 2.461 2.082 2.659 . 0 0 "[ . 1 . 2]" 1
16 1 2 PHE H 1 2 PHE QD 3.000 . 4.200 4.119 3.851 4.259 0.059 19 0 "[ . 1 . 2]" 1
17 1 2 PHE H 1 3 LEU H 2.400 . 3.000 2.913 2.319 3.013 0.013 3 0 "[ . 1 . 2]" 1
18 1 2 PHE HA 1 2 PHE HB2 2.400 . 3.000 2.445 2.336 2.521 . 0 0 "[ . 1 . 2]" 1
19 1 2 PHE HA 1 2 PHE HB3 2.400 . 3.000 3.028 3.002 3.035 0.035 10 0 "[ . 1 . 2]" 1
20 1 2 PHE HA 1 2 PHE QD 2.600 . 3.400 2.550 1.902 3.151 . 0 0 "[ . 1 . 2]" 1
21 1 2 PHE HA 1 2 PHE QE 3.700 . 5.600 4.526 4.191 4.812 . 0 0 "[ . 1 . 2]" 1
22 1 2 PHE HA 1 3 LEU H 2.700 . 3.600 3.580 3.567 3.589 . 0 0 "[ . 1 . 2]" 1
23 1 2 PHE HA 1 5 SER H 2.600 . 3.400 3.418 3.322 3.476 0.076 16 0 "[ . 1 . 2]" 1
24 1 2 PHE HA 1 6 ALA H 3.350 . 4.900 4.437 3.776 4.780 . 0 0 "[ . 1 . 2]" 1
25 1 2 PHE HB2 1 3 LEU H 2.850 . 3.900 3.786 3.523 3.934 0.034 8 0 "[ . 1 . 2]" 1
26 1 2 PHE HB3 1 3 LEU H 2.550 . 3.300 2.387 2.043 2.553 . 0 0 "[ . 1 . 2]" 1
27 1 2 PHE QD 1 3 LEU H 4.400 . 7.000 3.258 2.107 3.886 . 0 0 "[ . 1 . 2]" 1
28 1 2 PHE QD 1 3 LEU HA 4.400 . 7.000 3.521 2.576 4.432 . 0 0 "[ . 1 . 2]" 1
29 1 2 PHE QD 1 3 LEU HB2 4.400 . 7.000 4.444 2.898 5.311 . 0 0 "[ . 1 . 2]" 1
30 1 2 PHE QD 1 3 LEU MD1 4.400 . 7.000 3.635 2.311 4.824 . 0 0 "[ . 1 . 2]" 1
31 1 2 PHE QD 1 3 LEU HG 4.400 . 7.000 4.550 3.355 5.589 . 0 0 "[ . 1 . 2]" 1
32 1 2 PHE QD 1 6 ALA MB 4.700 . 7.600 4.021 2.989 4.685 . 0 0 "[ . 1 . 2]" 1
33 1 2 PHE QE 1 3 LEU HA 4.400 . 7.000 4.525 3.601 5.293 . 0 0 "[ . 1 . 2]" 1
34 1 2 PHE QE 1 3 LEU MD1 4.650 . 7.500 4.420 2.484 5.243 . 0 0 "[ . 1 . 2]" 1
35 1 2 PHE QE 1 6 ALA MB 4.850 . 7.900 3.599 2.785 4.636 . 0 0 "[ . 1 . 2]" 1
36 1 3 LEU H 1 3 LEU HA 2.350 . 2.900 2.835 2.800 2.893 . 0 0 "[ . 1 . 2]" 1
37 1 3 LEU H 1 3 LEU HB2 2.350 . 2.900 1.985 1.951 2.046 . 0 0 "[ . 1 . 2]" 1
38 1 3 LEU H 1 3 LEU HB3 2.600 . 3.400 3.339 3.201 3.420 0.020 17 0 "[ . 1 . 2]" 1
39 1 3 LEU H 1 3 LEU MD1 3.650 . 5.500 3.454 2.553 4.102 . 0 0 "[ . 1 . 2]" 1
40 1 3 LEU H 1 3 LEU MD2 3.850 . 5.900 3.132 2.041 4.394 . 0 0 "[ . 1 . 2]" 1
41 1 3 LEU H 1 3 LEU HG 2.850 . 3.900 3.795 3.556 3.927 0.027 14 0 "[ . 1 . 2]" 1
42 1 3 LEU H 1 4 ASN H 3.300 . 4.800 2.709 2.517 2.834 . 0 0 "[ . 1 . 2]" 1
43 1 3 LEU H 1 5 SER H 3.200 . 4.600 4.348 4.169 4.573 . 0 0 "[ . 1 . 2]" 1
44 1 3 LEU HA 1 3 LEU HB2 2.350 . 2.900 2.920 2.822 2.969 0.069 17 0 "[ . 1 . 2]" 1
45 1 3 LEU HA 1 3 LEU HB3 2.400 . 3.000 2.786 2.701 2.897 . 0 0 "[ . 1 . 2]" 1
46 1 3 LEU HA 1 3 LEU MD1 2.850 . 3.900 2.554 1.886 3.262 . 0 0 "[ . 1 . 2]" 1
47 1 3 LEU HA 1 3 LEU MD2 2.850 . 3.900 2.584 1.886 3.384 . 0 0 "[ . 1 . 2]" 1
48 1 3 LEU HA 1 4 ASN H 2.700 . 3.600 3.516 3.478 3.557 . 0 0 "[ . 1 . 2]" 1
49 1 3 LEU HA 1 6 ALA H 2.650 . 3.500 3.502 3.428 3.535 0.035 17 0 "[ . 1 . 2]" 1
50 1 3 LEU HA 1 7 MET H 3.100 . 4.400 4.342 4.173 4.425 0.025 4 0 "[ . 1 . 2]" 1
51 1 3 LEU HB2 1 4 ASN H 2.600 . 3.400 3.112 2.854 3.444 0.044 20 0 "[ . 1 . 2]" 1
52 1 3 LEU HB3 1 4 ASN H 2.600 . 3.400 3.287 3.059 3.420 0.020 19 0 "[ . 1 . 2]" 1
53 1 3 LEU MD1 1 4 ASN H 3.900 . 6.000 4.586 4.450 4.937 . 0 0 "[ . 1 . 2]" 1
54 1 3 LEU MD2 1 4 ASN H 3.900 . 6.000 4.450 4.099 4.901 . 0 0 "[ . 1 . 2]" 1
55 1 4 ASN H 1 4 ASN HA 2.350 . 2.900 2.872 2.833 2.895 . 0 0 "[ . 1 . 2]" 1
56 1 4 ASN H 1 4 ASN HB2 2.400 . 3.000 1.972 1.897 2.082 . 0 0 "[ . 1 . 2]" 1
57 1 4 ASN H 1 4 ASN HB3 2.450 . 3.100 3.064 2.851 3.290 0.190 20 0 "[ . 1 . 2]" 1
58 1 4 ASN H 1 5 SER H 2.500 . 3.200 2.642 2.551 2.735 . 0 0 "[ . 1 . 2]" 1
59 1 4 ASN H 1 6 ALA H 3.250 . 4.700 4.321 4.021 4.646 . 0 0 "[ . 1 . 2]" 1
60 1 4 ASN HA 1 4 ASN HB2 2.400 . 3.000 2.800 2.700 2.939 . 0 0 "[ . 1 . 2]" 1
61 1 4 ASN HA 1 4 ASN HB3 2.400 . 3.000 2.911 2.754 2.983 . 0 0 "[ . 1 . 2]" 1
62 1 4 ASN HA 1 4 ASN HD21 3.350 . 4.900 3.744 2.501 4.372 . 0 0 "[ . 1 . 2]" 1
63 1 4 ASN HA 1 4 ASN HD22 3.400 . 5.000 4.032 3.394 4.409 . 0 0 "[ . 1 . 2]" 1
64 1 4 ASN HA 1 5 SER H 2.700 . 3.600 3.561 3.516 3.582 . 0 0 "[ . 1 . 2]" 1
65 1 4 ASN HA 1 7 MET H 2.750 . 3.700 3.656 3.496 3.731 0.031 14 0 "[ . 1 . 2]" 1
66 1 4 ASN HA 1 7 MET HB2 2.900 . 4.000 2.910 2.512 3.356 . 0 0 "[ . 1 . 2]" 1
67 1 4 ASN HA 1 7 MET HB3 2.750 . 3.700 3.540 3.158 3.733 0.033 2 0 "[ . 1 . 2]" 1
68 1 4 ASN HA 1 8 SER H 3.100 . 4.400 4.113 3.729 4.414 0.014 7 0 "[ . 1 . 2]" 1
69 1 4 ASN HB2 1 5 SER H 2.650 . 3.500 3.261 2.846 3.507 0.007 16 0 "[ . 1 . 2]" 1
70 1 4 ASN HB3 1 5 SER H 2.550 . 3.300 2.801 2.536 3.082 . 0 0 "[ . 1 . 2]" 1
71 1 5 SER H 1 5 SER HA 2.350 . 2.900 2.890 2.865 2.910 0.010 11 0 "[ . 1 . 2]" 1
72 1 5 SER H 1 5 SER HB2 2.500 . 3.200 2.649 2.012 3.235 0.035 14 0 "[ . 1 . 2]" 1
73 1 5 SER H 1 5 SER HB3 2.500 . 3.200 2.651 2.106 3.215 0.015 12 0 "[ . 1 . 2]" 1
74 1 5 SER H 1 6 ALA H 2.400 . 3.000 2.693 2.555 2.780 . 0 0 "[ . 1 . 2]" 1
75 1 5 SER HA 1 6 ALA H 2.700 . 3.600 3.587 3.566 3.599 . 0 0 "[ . 1 . 2]" 1
76 1 5 SER HA 1 7 MET H 3.150 . 4.500 3.967 3.825 4.156 . 0 0 "[ . 1 . 2]" 1
77 1 5 SER HA 1 8 SER H 2.500 . 3.200 3.230 3.203 3.263 0.063 14 0 "[ . 1 . 2]" 1
78 1 5 SER QB 1 6 ALA H 3.100 . 4.400 2.428 2.166 2.858 . 0 0 "[ . 1 . 2]" 1
79 1 5 SER QB 1 7 MET H 3.850 . 5.900 4.432 4.219 4.574 . 0 0 "[ . 1 . 2]" 1
80 1 6 ALA H 1 6 ALA HA 2.350 . 2.900 2.822 2.778 2.849 . 0 0 "[ . 1 . 2]" 1
81 1 6 ALA H 1 6 ALA MB 2.600 . 3.400 2.029 1.915 2.158 . 0 0 "[ . 1 . 2]" 1
82 1 6 ALA HA 1 7 MET H 2.650 . 3.500 3.508 3.485 3.540 0.040 3 0 "[ . 1 . 2]" 1
83 1 6 ALA HA 1 9 SER H 2.950 . 4.100 4.000 3.750 4.126 0.026 11 0 "[ . 1 . 2]" 1
84 1 6 ALA MB 1 7 MET H 2.750 . 3.700 2.741 2.527 2.889 . 0 0 "[ . 1 . 2]" 1
85 1 6 ALA MB 1 8 SER H 3.850 . 5.900 4.717 4.592 4.830 . 0 0 "[ . 1 . 2]" 1
86 1 7 MET H 1 7 MET HA 2.350 . 2.900 2.930 2.901 2.953 0.053 14 0 "[ . 1 . 2]" 1
87 1 7 MET H 1 7 MET HB2 2.350 . 2.900 2.040 1.961 2.151 . 0 0 "[ . 1 . 2]" 1
88 1 7 MET H 1 7 MET HB3 2.800 . 3.800 3.054 2.832 3.257 . 0 0 "[ . 1 . 2]" 1
89 1 7 MET H 1 7 MET HG2 3.150 . 4.500 3.971 3.500 4.356 . 0 0 "[ . 1 . 2]" 1
90 1 7 MET H 1 7 MET HG3 3.150 . 4.500 4.082 3.735 4.499 . 0 0 "[ . 1 . 2]" 1
91 1 7 MET H 1 8 SER H 2.400 . 3.000 2.489 2.374 2.651 . 0 0 "[ . 1 . 2]" 1
92 1 7 MET HA 1 7 MET HB2 2.350 . 2.900 2.811 2.693 2.912 0.012 19 0 "[ . 1 . 2]" 1
93 1 7 MET HA 1 7 MET HB3 2.350 . 2.900 2.897 2.804 2.973 0.073 5 0 "[ . 1 . 2]" 1
94 1 7 MET HA 1 7 MET HG2 2.800 . 3.800 2.099 1.924 2.554 . 0 0 "[ . 1 . 2]" 1
95 1 7 MET HA 1 7 MET HG3 3.050 . 4.300 3.237 2.750 3.540 . 0 0 "[ . 1 . 2]" 1
96 1 7 MET HA 1 8 SER H 2.700 . 3.600 3.575 3.552 3.588 . 0 0 "[ . 1 . 2]" 1
97 1 7 MET HA 1 9 SER H 3.150 . 4.500 4.262 3.783 4.523 0.023 16 0 "[ . 1 . 2]" 1
98 1 7 MET HA 1 10 LEU H 2.600 . 3.400 3.331 3.053 3.455 0.055 14 0 "[ . 1 . 2]" 1
99 1 7 MET HA 1 11 TYR H 3.100 . 4.400 3.979 3.629 4.436 0.036 13 0 "[ . 1 . 2]" 1
100 1 7 MET HB2 1 8 SER H 2.550 . 3.300 3.120 2.874 3.308 0.008 20 0 "[ . 1 . 2]" 1
101 1 7 MET HB3 1 8 SER H 2.650 . 3.500 2.626 2.271 2.985 . 0 0 "[ . 1 . 2]" 1
102 1 7 MET ME 1 8 SER H 3.900 . 6.000 3.545 3.049 4.211 . 0 0 "[ . 1 . 2]" 1
103 1 7 MET ME 1 12 SER H 3.450 . 5.100 4.114 3.836 4.322 . 0 0 "[ . 1 . 2]" 1
104 1 7 MET HG2 1 8 SER H 3.400 . 5.000 4.745 4.420 4.984 . 0 0 "[ . 1 . 2]" 1
105 1 7 MET HG3 1 8 SER H 3.400 . 5.000 5.009 4.833 5.064 0.064 11 0 "[ . 1 . 2]" 1
106 1 8 SER H 1 8 SER HA 2.350 . 2.900 2.798 2.746 2.861 . 0 0 "[ . 1 . 2]" 1
107 1 8 SER H 1 8 SER QB 2.800 . 3.800 2.117 1.940 2.468 . 0 0 "[ . 1 . 2]" 1
108 1 8 SER HA 1 9 SER H 2.700 . 3.600 3.562 3.499 3.590 . 0 0 "[ . 1 . 2]" 1
109 1 8 SER HA 1 11 TYR H 2.650 . 3.500 3.480 3.192 3.538 0.038 15 0 "[ . 1 . 2]" 1
110 1 8 SER HA 1 11 TYR QB 3.400 . 5.000 3.054 2.623 3.592 . 0 0 "[ . 1 . 2]" 1
111 1 8 SER QB 1 9 SER H 3.150 . 4.500 2.756 2.414 3.479 . 0 0 "[ . 1 . 2]" 1
112 1 8 SER QB 1 10 LEU H 3.750 . 5.700 4.563 4.284 5.004 . 0 0 "[ . 1 . 2]" 1
113 1 9 SER H 1 9 SER HA 2.350 . 2.900 2.860 2.800 2.916 0.016 9 0 "[ . 1 . 2]" 1
114 1 9 SER H 1 9 SER QB 2.850 . 3.900 2.194 1.933 2.835 . 0 0 "[ . 1 . 2]" 1
115 1 9 SER H 1 10 LEU H 2.450 . 3.100 2.640 2.463 2.787 . 0 0 "[ . 1 . 2]" 1
116 1 9 SER HA 1 10 LEU H 2.650 . 3.500 3.497 3.439 3.536 0.036 11 0 "[ . 1 . 2]" 1
117 1 9 SER HA 1 13 GLY H 3.300 . 4.800 4.429 3.622 4.830 0.030 11 0 "[ . 1 . 2]" 1
118 1 9 SER QB 1 10 LEU H 3.150 . 4.500 3.047 2.689 3.560 . 0 0 "[ . 1 . 2]" 1
119 1 10 LEU H 1 10 LEU HA 2.350 . 2.900 2.947 2.922 2.983 0.083 4 0 "[ . 1 . 2]" 1
120 1 10 LEU H 1 10 LEU HB2 2.400 . 3.000 2.050 1.979 2.173 . 0 0 "[ . 1 . 2]" 1
121 1 10 LEU H 1 10 LEU HB3 2.650 . 3.500 3.274 3.096 3.469 . 0 0 "[ . 1 . 2]" 1
122 1 10 LEU H 1 10 LEU QD 4.550 . 7.300 3.459 2.060 3.682 . 0 0 "[ . 1 . 2]" 1
123 1 10 LEU H 1 10 LEU HG 2.750 . 3.700 3.531 3.036 3.743 0.043 16 0 "[ . 1 . 2]" 1
124 1 10 LEU H 1 11 TYR H 2.700 . 3.600 2.455 2.115 2.649 . 0 0 "[ . 1 . 2]" 1
125 1 10 LEU HA 1 10 LEU HB2 2.400 . 3.000 2.912 2.829 3.005 0.005 8 0 "[ . 1 . 2]" 1
126 1 10 LEU HA 1 10 LEU HB3 2.350 . 2.900 2.791 2.635 2.890 . 0 0 "[ . 1 . 2]" 1
127 1 10 LEU HA 1 10 LEU HG 2.700 . 3.600 2.632 2.426 3.616 0.016 8 0 "[ . 1 . 2]" 1
128 1 10 LEU HA 1 11 TYR H 2.700 . 3.600 3.581 3.538 3.599 . 0 0 "[ . 1 . 2]" 1
129 1 10 LEU HA 1 11 TYR QD 4.400 . 7.000 5.556 4.640 6.516 . 0 0 "[ . 1 . 2]" 1
130 1 10 LEU HA 1 12 SER H 3.400 . 5.000 4.771 4.056 5.032 0.032 14 0 "[ . 1 . 2]" 1
131 1 10 LEU HA 1 13 GLY H 3.050 . 4.300 3.841 3.197 4.240 . 0 0 "[ . 1 . 2]" 1
132 1 10 LEU HA 1 14 TRP H 3.300 . 4.800 4.533 3.638 4.825 0.025 19 0 "[ . 1 . 2]" 1
133 1 10 LEU HB2 1 10 LEU HG 2.100 . 2.400 2.438 2.333 2.493 0.093 3 0 "[ . 1 . 2]" 1
134 1 10 LEU HB2 1 11 TYR H 2.550 . 3.300 2.841 2.548 3.109 . 0 0 "[ . 1 . 2]" 1
135 1 10 LEU HB3 1 11 TYR H 2.550 . 3.300 2.820 2.390 3.200 . 0 0 "[ . 1 . 2]" 1
136 1 10 LEU HB3 1 14 TRP HD1 3.900 . 6.000 4.594 3.557 4.993 . 0 0 "[ . 1 . 2]" 1
137 1 10 LEU QD 1 11 TYR H 4.500 . 7.200 3.833 3.588 4.052 . 0 0 "[ . 1 . 2]" 1
138 1 10 LEU QD 1 11 TYR QE 5.600 . 9.400 5.396 4.026 6.240 . 0 0 "[ . 1 . 2]" 1
139 1 11 TYR H 1 11 TYR HA 2.350 . 2.900 2.900 2.797 2.967 0.067 16 0 "[ . 1 . 2]" 1
140 1 11 TYR H 1 11 TYR HB2 2.600 . 3.400 2.012 1.947 2.208 . 0 0 "[ . 1 . 2]" 1
141 1 11 TYR H 1 11 TYR HB3 2.600 . 3.400 3.137 2.923 3.351 . 0 0 "[ . 1 . 2]" 1
142 1 11 TYR H 1 12 SER H 2.850 . 3.900 2.564 2.232 3.024 . 0 0 "[ . 1 . 2]" 1
143 1 11 TYR HA 1 11 TYR QE 3.700 . 5.600 4.178 3.976 4.372 . 0 0 "[ . 1 . 2]" 1
144 1 11 TYR HA 1 12 SER H 2.650 . 3.500 3.549 3.460 3.574 0.074 15 0 "[ . 1 . 2]" 1
145 1 11 TYR HA 1 13 GLY H 3.800 . 5.800 3.740 3.590 3.901 . 0 0 "[ . 1 . 2]" 1
146 1 11 TYR HA 1 14 TRP H 2.900 . 4.000 3.907 3.736 4.012 0.012 11 0 "[ . 1 . 2]" 1
147 1 11 TYR HA 1 14 TRP QB 3.650 . 5.500 4.483 4.188 4.853 . 0 0 "[ . 1 . 2]" 1
148 1 11 TYR HA 1 14 TRP HD1 3.400 . 5.000 2.170 1.849 2.854 . 0 0 "[ . 1 . 2]" 1
149 1 11 TYR HA 1 14 TRP HE1 3.400 . 5.000 2.272 1.870 2.603 . 0 0 "[ . 1 . 2]" 1
150 1 11 TYR HA 1 14 TRP HE3 4.900 . 8.000 6.689 6.381 6.966 . 0 0 "[ . 1 . 2]" 1
151 1 11 TYR HA 1 15 SER H 3.200 . 4.600 4.438 4.051 4.632 0.032 9 0 "[ . 1 . 2]" 1
152 1 11 TYR QB 1 12 SER H 3.050 . 4.300 2.592 2.300 3.032 . 0 0 "[ . 1 . 2]" 1
153 1 11 TYR QB 1 13 GLY H 3.700 . 5.600 4.279 4.086 4.591 . 0 0 "[ . 1 . 2]" 1
154 1 11 TYR QD 1 12 SER H 4.300 . 6.800 4.458 4.202 4.744 . 0 0 "[ . 1 . 2]" 1
155 1 11 TYR QD 1 12 SER HA 4.400 . 7.000 5.043 4.133 5.642 . 0 0 "[ . 1 . 2]" 1
156 1 11 TYR QD 1 15 SER H 4.100 . 6.400 5.633 4.515 6.033 . 0 0 "[ . 1 . 2]" 1
157 1 12 SER H 1 12 SER HA 2.350 . 2.900 2.933 2.902 2.970 0.070 12 0 "[ . 1 . 2]" 1
158 1 12 SER H 1 12 SER QB 2.750 . 3.700 2.232 1.936 2.632 . 0 0 "[ . 1 . 2]" 1
159 1 12 SER HA 1 13 GLY H 2.700 . 3.600 3.278 3.159 3.386 . 0 0 "[ . 1 . 2]" 1
160 1 12 SER HA 1 14 TRP H 3.400 . 5.000 4.396 3.880 4.711 . 0 0 "[ . 1 . 2]" 1
161 1 12 SER HA 1 14 TRP HE1 4.050 . 6.300 5.389 4.863 6.137 . 0 0 "[ . 1 . 2]" 1
162 1 12 SER HA 1 15 SER H 2.950 . 4.100 3.745 3.399 4.055 . 0 0 "[ . 1 . 2]" 1
163 1 12 SER HA 1 16 SER H 3.100 . 4.400 2.678 2.204 3.242 . 0 0 "[ . 1 . 2]" 1
164 1 13 GLY H 1 13 GLY HA2 2.350 . 2.900 2.957 2.924 2.980 0.080 10 0 "[ . 1 . 2]" 1
165 1 13 GLY H 1 13 GLY HA3 2.300 . 2.800 2.420 2.366 2.482 . 0 0 "[ . 1 . 2]" 1
166 1 13 GLY H 1 14 TRP H 2.500 . 3.200 2.250 1.994 2.493 . 0 0 "[ . 1 . 2]" 1
167 1 13 GLY HA2 1 14 TRP H 2.700 . 3.600 3.538 3.365 3.590 . 0 0 "[ . 1 . 2]" 1
168 1 13 GLY HA3 1 14 TRP H 2.650 . 3.500 2.912 2.747 3.257 . 0 0 "[ . 1 . 2]" 1
169 1 13 GLY HA3 1 14 TRP HE1 4.600 . 7.400 7.073 6.806 7.430 0.030 15 0 "[ . 1 . 2]" 1
170 1 14 TRP H 1 14 TRP HA 2.350 . 2.900 2.941 2.909 2.982 0.082 11 0 "[ . 1 . 2]" 1
171 1 14 TRP H 1 14 TRP QB 2.700 . 3.600 2.386 2.246 2.605 . 0 0 "[ . 1 . 2]" 1
172 1 14 TRP H 1 14 TRP HD1 3.650 . 5.500 2.550 2.334 2.850 . 0 0 "[ . 1 . 2]" 1
173 1 14 TRP H 1 14 TRP HE3 3.700 . 5.600 5.035 4.689 5.247 . 0 0 "[ . 1 . 2]" 1
174 1 14 TRP H 1 15 SER H 2.750 . 3.700 2.374 2.108 2.550 . 0 0 "[ . 1 . 2]" 1
175 1 14 TRP H 1 16 SER H 3.000 . 4.200 3.636 3.335 3.900 . 0 0 "[ . 1 . 2]" 1
176 1 14 TRP HA 1 14 TRP HD1 3.600 . 5.400 4.600 4.516 4.678 . 0 0 "[ . 1 . 2]" 1
177 1 14 TRP HA 1 14 TRP HE3 2.900 . 4.000 3.911 3.771 4.024 0.024 11 0 "[ . 1 . 2]" 1
178 1 14 TRP HA 1 14 TRP HZ3 4.550 . 7.300 6.299 6.166 6.407 . 0 0 "[ . 1 . 2]" 1
179 1 14 TRP HA 1 15 SER H 2.700 . 3.600 3.539 3.511 3.576 . 0 0 "[ . 1 . 2]" 1
180 1 14 TRP QB 1 14 TRP HZ3 3.900 . 6.000 4.962 4.895 5.033 . 0 0 "[ . 1 . 2]" 1
181 1 14 TRP QB 1 15 SER H 2.950 . 4.100 3.439 3.322 3.548 . 0 0 "[ . 1 . 2]" 1
182 1 14 TRP QB 1 16 SER H 3.750 . 5.700 5.101 5.039 5.142 . 0 0 "[ . 1 . 2]" 1
183 1 14 TRP QB 1 17 PHE H 4.800 . 7.800 7.020 6.909 7.073 . 0 0 "[ . 1 . 2]" 1
184 1 14 TRP HD1 1 16 SER H 4.250 . 6.700 5.176 4.485 5.854 . 0 0 "[ . 1 . 2]" 1
185 1 14 TRP HE1 1 15 SER HA 4.250 . 6.700 5.908 5.705 6.142 . 0 0 "[ . 1 . 2]" 1
186 1 14 TRP HE1 1 18 THR MG 3.200 . 4.600 3.479 2.908 3.722 . 0 0 "[ . 1 . 2]" 1
187 1 14 TRP HE3 1 15 SER H 3.200 . 4.600 3.892 3.583 4.287 . 0 0 "[ . 1 . 2]" 1
188 1 14 TRP HE3 1 15 SER HA 3.900 . 6.000 3.136 2.596 3.743 . 0 0 "[ . 1 . 2]" 1
189 1 14 TRP HE3 1 15 SER HB2 3.400 . 5.000 3.399 3.096 3.894 . 0 0 "[ . 1 . 2]" 1
190 1 14 TRP HE3 1 15 SER HB3 3.400 . 5.000 4.506 4.069 5.044 0.044 1 0 "[ . 1 . 2]" 1
191 1 14 TRP HE3 1 17 PHE HB2 4.650 . 7.500 7.484 7.301 7.546 0.046 12 0 "[ . 1 . 2]" 1
192 1 14 TRP HE3 1 17 PHE HB3 4.400 . 7.000 6.978 6.537 7.069 0.069 9 0 "[ . 1 . 2]" 1
193 1 14 TRP HE3 1 18 THR MG 4.350 . 6.900 5.612 5.420 5.758 . 0 0 "[ . 1 . 2]" 1
194 1 14 TRP HH2 1 15 SER HA 3.500 . 5.200 4.773 4.235 5.214 0.014 15 0 "[ . 1 . 2]" 1
195 1 14 TRP HH2 1 15 SER HB2 3.300 . 4.800 3.201 2.874 3.810 . 0 0 "[ . 1 . 2]" 1
196 1 14 TRP HH2 1 15 SER HB3 3.400 . 5.000 4.367 4.061 4.701 . 0 0 "[ . 1 . 2]" 1
197 1 14 TRP HH2 1 18 THR MG 3.400 . 5.000 3.762 3.337 4.098 . 0 0 "[ . 1 . 2]" 1
198 1 14 TRP HZ2 1 18 THR MG 3.450 . 5.100 2.678 1.859 3.139 . 0 0 "[ . 1 . 2]" 1
199 1 14 TRP HZ3 1 18 THR MG 4.600 . 7.400 5.116 4.853 5.329 . 0 0 "[ . 1 . 2]" 1
200 1 15 SER H 1 15 SER HA 2.350 . 2.900 2.976 2.930 2.989 0.089 10 0 "[ . 1 . 2]" 1
201 1 15 SER H 1 15 SER HB2 2.550 . 3.300 2.873 2.081 3.313 0.013 20 0 "[ . 1 . 2]" 1
202 1 15 SER H 1 15 SER HB3 2.650 . 3.500 2.472 2.141 2.992 . 0 0 "[ . 1 . 2]" 1
203 1 15 SER H 1 16 SER H 2.450 . 3.100 2.110 1.938 2.440 . 0 0 "[ . 1 . 2]" 1
204 1 15 SER HA 1 16 SER H 2.700 . 3.600 3.531 3.503 3.569 . 0 0 "[ . 1 . 2]" 1
205 1 15 SER HB2 1 16 SER H 3.000 . 4.200 3.937 3.448 4.233 0.033 20 0 "[ . 1 . 2]" 1
206 1 15 SER HB3 1 16 SER H 2.700 . 3.600 2.907 2.586 3.087 . 0 0 "[ . 1 . 2]" 1
207 1 16 SER H 1 16 SER HA 2.350 . 2.900 2.374 2.369 2.381 . 0 0 "[ . 1 . 2]" 1
208 1 16 SER H 1 16 SER HB2 2.550 . 3.300 2.872 2.814 2.924 . 0 0 "[ . 1 . 2]" 1
209 1 16 SER H 1 16 SER HB3 2.850 . 3.900 3.800 3.677 3.935 0.035 20 0 "[ . 1 . 2]" 1
210 1 16 SER H 1 17 PHE H 2.600 . 3.400 2.770 2.723 2.827 . 0 0 "[ . 1 . 2]" 1
211 1 16 SER HA 1 17 PHE H 2.650 . 3.500 3.051 3.014 3.115 . 0 0 "[ . 1 . 2]" 1
212 1 16 SER HB2 1 17 PHE H 3.050 . 4.300 4.262 4.137 4.331 0.031 1 0 "[ . 1 . 2]" 1
213 1 16 SER HB3 1 17 PHE H 3.200 . 4.600 3.986 3.858 4.096 . 0 0 "[ . 1 . 2]" 1
214 1 17 PHE H 1 17 PHE HA 2.350 . 2.900 2.986 2.981 2.991 0.091 4 0 "[ . 1 . 2]" 1
215 1 17 PHE H 1 17 PHE HB2 2.650 . 3.500 3.009 2.891 3.225 . 0 0 "[ . 1 . 2]" 1
216 1 17 PHE H 1 17 PHE HB3 2.650 . 3.500 2.608 2.470 2.689 . 0 0 "[ . 1 . 2]" 1
217 1 17 PHE H 1 17 PHE QE 4.350 . 6.900 6.291 6.161 6.344 . 0 0 "[ . 1 . 2]" 1
218 1 17 PHE H 1 18 THR H 2.550 . 3.300 1.986 1.886 2.118 . 0 0 "[ . 1 . 2]" 1
219 1 17 PHE HA 1 17 PHE HB2 2.400 . 3.000 2.494 2.424 2.545 . 0 0 "[ . 1 . 2]" 1
220 1 17 PHE HA 1 17 PHE HB3 2.400 . 3.000 3.029 3.026 3.032 0.032 11 0 "[ . 1 . 2]" 1
221 1 17 PHE HA 1 18 THR H 2.700 . 3.600 3.559 3.537 3.580 . 0 0 "[ . 1 . 2]" 1
222 1 17 PHE HA 1 19 THR H 3.000 . 4.200 3.895 3.624 4.201 0.001 20 0 "[ . 1 . 2]" 1
223 1 17 PHE HB2 1 18 THR H 2.750 . 3.700 3.738 3.698 3.818 0.118 13 0 "[ . 1 . 2]" 1
224 1 17 PHE HB3 1 18 THR H 2.700 . 3.600 2.409 2.301 2.515 . 0 0 "[ . 1 . 2]" 1
225 1 17 PHE QD 1 18 THR H 4.300 . 6.800 3.554 2.860 4.105 . 0 0 "[ . 1 . 2]" 1
226 1 17 PHE QD 1 18 THR MG 3.900 . 6.000 3.572 3.104 4.346 . 0 0 "[ . 1 . 2]" 1
227 1 17 PHE QD 1 19 THR MG 4.900 . 8.000 4.497 3.497 5.163 . 0 0 "[ . 1 . 2]" 1
228 1 17 PHE QD 1 21 ALA MB 4.900 . 8.000 4.819 3.455 5.956 . 0 0 "[ . 1 . 2]" 1
229 1 17 PHE QE 1 18 THR MG 4.900 . 8.000 5.273 4.835 5.693 . 0 0 "[ . 1 . 2]" 1
230 1 17 PHE QE 1 19 THR MG 5.150 . 8.500 5.721 4.957 6.411 . 0 0 "[ . 1 . 2]" 1
231 1 18 THR H 1 18 THR MG 2.600 . 3.400 1.931 1.819 2.156 . 0 0 "[ . 1 . 2]" 1
232 1 18 THR H 1 19 THR H 2.650 . 3.500 2.935 2.811 3.072 . 0 0 "[ . 1 . 2]" 1
233 1 18 THR HA 1 18 THR MG 2.600 . 3.400 2.338 2.239 2.405 . 0 0 "[ . 1 . 2]" 1
234 1 18 THR HA 1 19 THR H 2.700 . 3.600 3.542 3.483 3.578 . 0 0 "[ . 1 . 2]" 1
235 1 18 THR HA 1 20 GLY H 3.100 . 4.400 4.009 3.621 4.403 0.003 12 0 "[ . 1 . 2]" 1
236 1 18 THR HA 1 21 ALA H 3.350 . 4.900 3.520 3.101 4.388 . 0 0 "[ . 1 . 2]" 1
237 1 18 THR HA 1 22 SER H 3.400 . 5.000 4.473 3.725 4.932 . 0 0 "[ . 1 . 2]" 1
238 1 18 THR MG 1 19 THR H 3.500 . 5.200 3.815 3.664 3.980 . 0 0 "[ . 1 . 2]" 1
239 1 19 THR H 1 19 THR HA 2.350 . 2.900 2.829 2.761 2.939 0.039 12 0 "[ . 1 . 2]" 1
240 1 19 THR H 1 19 THR HB 2.850 . 3.900 2.447 2.177 3.527 . 0 0 "[ . 1 . 2]" 1
241 1 19 THR H 1 19 THR MG 2.600 . 3.400 2.061 1.842 2.507 . 0 0 "[ . 1 . 2]" 1
242 1 19 THR H 1 20 GLY H 2.700 . 3.600 2.748 2.362 3.060 . 0 0 "[ . 1 . 2]" 1
243 1 19 THR HA 1 20 GLY H 2.650 . 3.500 3.523 3.477 3.572 0.072 17 0 "[ . 1 . 2]" 1
244 1 19 THR HA 1 21 ALA H 3.100 . 4.400 4.219 3.753 4.422 0.022 13 0 "[ . 1 . 2]" 1
245 1 19 THR HA 1 22 SER H 2.700 . 3.600 3.292 3.042 3.599 . 0 0 "[ . 1 . 2]" 1
246 1 19 THR HA 1 23 LYS H 3.000 . 4.200 3.607 2.752 4.212 0.012 15 0 "[ . 1 . 2]" 1
247 1 19 THR MG 1 20 GLY H 3.900 . 6.000 2.025 1.782 3.479 0.018 11 0 "[ . 1 . 2]" 1
248 1 19 THR MG 1 21 ALA H 3.800 . 5.800 4.270 3.992 4.834 . 0 0 "[ . 1 . 2]" 1
249 1 19 THR MG 1 23 LYS H 3.900 . 6.000 4.775 4.486 4.974 . 0 0 "[ . 1 . 2]" 1
250 1 20 GLY H 1 20 GLY QA 2.100 . 2.400 2.237 2.231 2.245 . 0 0 "[ . 1 . 2]" 1
251 1 20 GLY QA 1 23 LYS H 3.200 . 4.600 3.692 3.214 4.012 . 0 0 "[ . 1 . 2]" 1
252 1 21 ALA H 1 21 ALA HA 2.350 . 2.900 2.924 2.875 2.979 0.079 9 0 "[ . 1 . 2]" 1
253 1 21 ALA H 1 21 ALA MB 2.650 . 3.500 2.072 1.920 2.234 . 0 0 "[ . 1 . 2]" 1
254 1 21 ALA H 1 22 SER H 2.650 . 3.500 2.485 2.140 2.729 . 0 0 "[ . 1 . 2]" 1
255 1 21 ALA HA 1 22 SER H 2.700 . 3.600 3.552 3.404 3.594 . 0 0 "[ . 1 . 2]" 1
256 1 21 ALA HA 1 23 LYS H 3.100 . 4.400 4.265 3.922 4.414 0.014 8 0 "[ . 1 . 2]" 1
257 1 21 ALA MB 1 22 SER H 2.950 . 4.100 2.563 2.223 3.083 . 0 0 "[ . 1 . 2]" 1
258 1 21 ALA MB 1 23 LYS H 3.900 . 6.000 4.377 4.147 4.704 . 0 0 "[ . 1 . 2]" 1
259 1 22 SER H 1 22 SER HA 2.350 . 2.900 2.894 2.800 2.971 0.071 11 0 "[ . 1 . 2]" 1
260 1 22 SER H 1 22 SER HB2 2.650 . 3.500 2.465 2.123 2.929 . 0 0 "[ . 1 . 2]" 1
261 1 22 SER H 1 22 SER HB3 2.800 . 3.800 3.507 3.410 3.587 . 0 0 "[ . 1 . 2]" 1
262 1 22 SER HA 1 23 LYS H 2.650 . 3.500 3.516 3.474 3.542 0.042 4 0 "[ . 1 . 2]" 1
263 1 22 SER HB2 1 23 LYS H 2.400 . 3.000 2.839 2.677 3.007 0.007 1 0 "[ . 1 . 2]" 1
264 1 23 LYS H 1 23 LYS HA 2.350 . 2.900 2.846 2.365 2.989 0.089 9 0 "[ . 1 . 2]" 1
265 1 23 LYS H 1 23 LYS HB2 2.500 . 3.200 2.436 1.974 3.063 . 0 0 "[ . 1 . 2]" 1
266 1 23 LYS H 1 23 LYS HB3 2.700 . 3.600 3.102 2.363 3.648 0.048 8 0 "[ . 1 . 2]" 1
267 1 23 LYS H 1 23 LYS QD 3.900 . 6.000 4.501 3.774 5.021 . 0 0 "[ . 1 . 2]" 1
268 1 23 LYS H 1 23 LYS QG 3.900 . 6.000 3.750 2.747 4.231 . 0 0 "[ . 1 . 2]" 1
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